Spherical Message Passing for 3D Molecular Graphs. - Yi Liu 059; Limei Wang; Meng Liu 015; Yuchao Lin; Xuan Zhang; Bora Oztekin; Shuiwang Ji (ICLR, 2022)

ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs. - Limei Wang; Yi Liu 059; Yuchao Lin; Haoran Liu; Shuiwang Ji (NeurIPS, 2022)

Periodic Graph Transformers for Crystal Material Property Prediction. - Keqiang Yan; Yi Liu 059; Yuchao Lin; Shuiwang Ji (NeurIPS, 2022)

Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction. - Yuchao Lin; Keqiang Yan; Youzhi Luo; Yi Liu 059; Xiaoning Qian; Shuiwang Ji (ICML, 2023)

SineNet: Learning Temporal Dynamics in Time-Dependent Partial Differential Equations. - Xuan Zhang; Jacob Helwig; Yuchao Lin; Yaochen Xie; Cong Fu 003; Stephan Wojtowytsch; Shuiwang Ji (ICLR, 2024)

Equivariance via Minimal Frame Averaging for More Symmetries and Efficiency. - Yuchao Lin; Jacob Helwig; Shurui Gui; Shuiwang Ji (ICML, 2024)

Geometry Informed Tokenization of Molecules for Language Model Generation. - Xiner Li; Limei Wang; Youzhi Luo; Carl Edwards; Shurui Gui; Yuchao Lin; Heng Ji 001; Shuiwang Ji (CoRR, 2024)

Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems. - Xuan Zhang; Limei Wang; Jacob Helwig; Youzhi Luo; Cong Fu 003; Yaochen Xie; Meng Liu 015; Yuchao Lin; Zhao Xu 005; Keqiang Yan; Keir Adams; Maurice Weiler; et al. (Found. Trends Mach. Learn., 2025)

A Two-Phase Deep Learning Framework for Adaptive Time-Stepping in High-Speed Flow Modeling. - Jacob Helwig; Sai Sreeharsha Adavi; Xuan Zhang; Yuchao Lin; Felix S. Chim; Luke Takeshi Vizzini; Haiyang Yu 005; Muhammad Hasnain; Saykat Kumar Biswas; John J. Holloway; Narendra Singh; N. K. Anand; et al. (CoRR, 2025)

Efficient Prediction of SO(3)-Equivariant Hamiltonian Matrices via SO(2) Local Frames. - Haiyang Yu 005; Yuchao Lin; Xuan Zhang; Xiaofeng Qian; Shuiwang Ji (CoRR, 2025)

Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic Potentials. - Cong Fu 003; Yuchao Lin; Zachary Krueger; Haiyang Yu 005; Maho Nakata; Jianwen Xie; Emine Küçükbenli; Xiaofeng Qian; Shuiwang Ji (CoRR, 2025)

Tensor Decomposition Networks for Fast Machine Learning Interatomic Potential Computations. - Yuchao Lin; Cong Fu 003; Zachary Krueger; Haiyang Yu 005; Maho Nakata; Jianwen Xie; Emine Küçükbenli; Xiaofeng Qian; Shuiwang Ji (CoRR, 2025)

Language Models for Controllable DNA Sequence Design. - Xingyu Su; Xiner Li; Yuchao Lin; Ziqian Xie; Degui Zhi; Shuiwang Ji (CoRR, 2025)